| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(c(=O)[nH]n1)[C@@H](O[C@H]2C)NC(=O)C[NH+](Cc3ccc4c(c3)OCO4)C5CCCC5 |
| Molar mass | 441.2138 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61371 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.553259 |
| InChI | InChI=1/C23H29N4O5/c1-13-20-14(2)32-23(21(20)22(29)26-25-13)24-19(28)11-27(16-5-3-4-6-16)10-15-7-8-17-18(9-15)31-12-30-17/h7-9,14,16,23,27H,3-6,10-12H2,1-2H3,(H,24,28)(H,26,29)/t14-,23+/m0/s1/f/h24,26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1479.204334 |
| Input SMILES | O=C(N[C@@H]1O[C@H](c2c1c(=O)[nH]nc2C)C)C[NH+](C1CCCC1)Cc1ccc2c(c1)OCO2 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H29N4O5/c1-13-20-14(2)32-23(21(20)22(29)26-25-13)24-19(28)11-27(16-5-3-4-6-16)10-15-7-8-17-18(9-15)31-12-30-17/h7-9,14,16,23,27H,3-6,10-12H2,1-2H3,(H,24,28)(H,26,29)/t14-,23+/m0/s1 |
| Total Energy | -1479.176953 |
| Entropy | 3.042730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1479.176009 |
| Standard InChI Key | InChIKey=ZXBKTQYRHHVUKY-LFVRLGFBSA-N |
| Final Isomeric SMILES | C[C@@H]1O[C@@H](NC(=O)C[NH](C[C]2[CH][CH][C]3OCO[C]3[CH]2)C4CCCC4)C5=C1C(=NNC5=O)C |
| SMILES | O=C(N[C@@H]1O[C@H](c2c1c(=O)[nH]nc2C)C)C[NH](C1CCCC1)C[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1479.266728 |
| Thermal correction to Energy | 0.58064 |
| Thermal correction to Enthalpy | 0.581584 |
| Thermal correction to Gibbs energy | 0.490865 |
